[3-[5-(4-fluorophenyl)-2-methylphenyl]-8-(hydroxymethyl)-2-oxo-1-azaspiro[4.5]dec-3-en-4-yl] acetate

C25H26FNO4 — CID 58283729

IUPAC[3-[5-(4-fluorophenyl)-2-methylphenyl]-8-(hydroxymethyl)-2-oxo-1-azaspiro[4.5]dec-3-en-4-yl] acetate
SMILESCC(=O)OC1=C(c2cc(-c3ccc(F)cc3)ccc2C)C(=O)NC12CCC(CO)CC2
InChIInChI=1S/C25H26FNO4/c1-15-3-4-19(18-5-7-20(26)8-6-18)13-21(15)22-23(31-16(2)29)25(27-24(22)30)11-9-17(14-28)10-12-25/h3-8,13,17,28H,9-12,14H2,1-2H3,(H,27,30)
InChIKeySFVXKLAMXYOIJZ-UHFFFAOYSA-N
MW423.48 g/mol
LogP4.13
Rot. Bonds4

About [3-[5-(4-fluorophenyl)-2-methylphenyl]-8-(hydroxymethyl)-2-oxo-1-azaspiro[4.5]dec-3-en-4-yl] acetate

[3-[5-(4-fluorophenyl)-2-methylphenyl]-8-(hydroxymethyl)-2-oxo-1-azaspiro[4.5]dec-3-en-4-yl] acetate (PubChem CID 58283729) has the molecular formula C25H26FNO4 and a molecular weight of 423.48 g/mol. Its IUPAC name is [3-[5-(4-fluorophenyl)-2-methylphenyl]-8-(hydroxymethyl)-2-oxo-1-azaspiro[4.5]dec-3-en-4-yl] acetate.

Molecular Properties

Compound Name[3-[5-(4-fluorophenyl)-2-methylphenyl]-8-(hydroxymethyl)-2-oxo-1-azaspiro[4.5]dec-3-en-4-yl] acetate
PubChem CID58283729
Molecular FormulaC25H26FNO4
Molecular Weight423.48 g/mol
Exact Mass423.18
IUPAC Name[3-[5-(4-fluorophenyl)-2-methylphenyl]-8-(hydroxymethyl)-2-oxo-1-azaspiro[4.5]dec-3-en-4-yl] acetate
SMILESCC(=O)OC1=C(c2cc(-c3ccc(F)cc3)ccc2C)C(=O)NC12CCC(CO)CC2
InChIInChI=1S/C25H26FNO4/c1-15-3-4-19(18-5-7-20(26)8-6-18)13-21(15)22-23(31-16(2)29)25(27-24(22)30)11-9-17(14-28)10-12-25/h3-8,13,17,28H,9-12,14H2,1-2H3,(H,27,30)
InChIKeySFVXKLAMXYOIJZ-UHFFFAOYSA-N
XLogP4.13
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.48
LogP ≤ 54.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [3-[5-(4-fluorophenyl)-2-methylphenyl]-8-(hydroxymethyl)-2-oxo-1-azaspiro[4.5]dec-3-en-4-yl] acetate?
The IUPAC name of [3-[5-(4-fluorophenyl)-2-methylphenyl]-8-(hydroxymethyl)-2-oxo-1-azaspiro[4.5]dec-3-en-4-yl] acetate (CID 58283729) is [3-[5-(4-fluorophenyl)-2-methylphenyl]-8-(hydroxymethyl)-2-oxo-1-azaspiro[4.5]dec-3-en-4-yl] acetate.
What is the SMILES notation for [3-[5-(4-fluorophenyl)-2-methylphenyl]-8-(hydroxymethyl)-2-oxo-1-azaspiro[4.5]dec-3-en-4-yl] acetate?
The canonical SMILES for [3-[5-(4-fluorophenyl)-2-methylphenyl]-8-(hydroxymethyl)-2-oxo-1-azaspiro[4.5]dec-3-en-4-yl] acetate is CC(=O)OC1=C(c2cc(-c3ccc(F)cc3)ccc2C)C(=O)NC12CCC(CO)CC2.
What is the InChIKey of [3-[5-(4-fluorophenyl)-2-methylphenyl]-8-(hydroxymethyl)-2-oxo-1-azaspiro[4.5]dec-3-en-4-yl] acetate?
The InChIKey is SFVXKLAMXYOIJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26FNO4/c1-15-3-4-19(18-5-7-20(26)8-6-18)13-21(15)22-23(31-16(2)29)25(27-24(22)30)11-9-17(14-28)10-12-25/h3-8,13,17,28H,9-12,14H2,1-2H3,(H,27,30).
What are the key properties of [3-[5-(4-fluorophenyl)-2-methylphenyl]-8-(hydroxymethyl)-2-oxo-1-azaspiro[4.5]dec-3-en-4-yl] acetate?
[3-[5-(4-fluorophenyl)-2-methylphenyl]-8-(hydroxymethyl)-2-oxo-1-azaspiro[4.5]dec-3-en-4-yl] acetate has a molecular weight of 423.48 g/mol, XLogP of 4.13, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[5-(4-fluorophenyl)-2-methylphenyl]-8-(hydroxymethyl)-2-oxo-1-azaspiro[4.5]dec-3-en-4-yl] acetate is sourced from PubChem (CID 58283729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).